data_NM1
# 
_chem_comp.id                                    NM1 
_chem_comp.name                                  3-(7-BENZYL-4,5-DIHYDROXY-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1L6-[1,2,7]THIADIAZEPAN-2-YLMETHYL)-N-METHYL-BENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H37 N3 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         AHA047 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-10-30 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        631.738 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NM1 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1G2K 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
NM1 N01  N01  N 0 1 N N N 11.349 23.709 5.942  -0.594 -1.119 -0.841 N01  NM1 1  
NM1 S02  S02  S 0 1 N N N 11.806 22.203 6.446  -0.916 -1.929 0.583  S02  NM1 2  
NM1 N03  N03  N 0 1 N N N 13.431 22.292 6.215  -0.745 -0.814 1.820  N03  NM1 3  
NM1 C04  C04  C 0 1 N N R 13.851 22.223 4.796  0.317  0.164  1.759  C04  NM1 4  
NM1 C05  C05  C 0 1 N N S 14.022 23.605 4.144  -0.123 1.410  0.992  C05  NM1 5  
NM1 C06  C06  C 0 1 N N S 13.048 24.679 4.615  -0.065 1.248  -0.474 C06  NM1 6  
NM1 C07  C07  C 0 1 N N R 11.556 24.303 4.610  -1.073 0.234  -1.014 C07  NM1 7  
NM1 C08  C08  C 0 1 N N N 10.170 24.189 6.519  0.161  -1.777 -1.910 C08  NM1 8  
NM1 C09  C09  C 0 1 Y N N 9.892  25.457 7.218  1.610  -1.372 -1.823 C09  NM1 9  
NM1 C10  C10  C 0 1 Y N N 8.825  26.293 6.815  2.135  -0.490 -2.745 C10  NM1 10 
NM1 C11  C11  C 0 1 Y N N 8.600  27.521 7.490  3.478  -0.120 -2.666 C11  NM1 11 
NM1 C12  C12  C 0 1 Y N N 9.456  27.914 8.582  4.280  -0.638 -1.647 C12  NM1 12 
NM1 C13  C13  C 0 1 Y N N 10.527 27.076 8.987  3.741  -1.514 -0.728 C13  NM1 13 
NM1 C14  C14  C 0 1 Y N N 10.745 25.849 8.302  2.409  -1.881 -0.815 C14  NM1 14 
NM1 O15  O15  O 0 1 N N N 11.236 21.156 5.599  -2.297 -2.259 0.547  O15  NM1 15 
NM1 O16  O16  O 0 1 N N N 14.854 20.350 3.560  1.126  -0.594 3.906  O16  NM1 16 
NM1 C17  C17  C 0 1 Y N N 15.864 19.459 3.222  1.463  -0.178 5.155  C17  NM1 17 
NM1 C18  C18  C 0 1 Y N N 16.840 19.017 4.190  1.909  -1.095 6.096  C18  NM1 18 
NM1 C19  C19  C 0 1 Y N N 17.875 18.098 3.830  2.250  -0.670 7.365  C19  NM1 19 
NM1 C20  C20  C 0 1 Y N N 17.943 17.605 2.489  2.147  0.667  7.698  C20  NM1 20 
NM1 C21  C21  C 0 1 Y N N 16.985 18.030 1.517  1.703  1.583  6.762  C21  NM1 21 
NM1 C22  C22  C 0 1 Y N N 15.954 18.953 1.885  1.366  1.164  5.490  C22  NM1 22 
NM1 C23  C23  C 0 1 N N N 14.271 22.898 7.306  -1.669 -0.829 2.957  C23  NM1 23 
NM1 C24  C24  C 0 1 Y N N 15.213 22.033 8.110  -2.761 0.184  2.729  C24  NM1 24 
NM1 C25  C25  C 0 1 Y N N 14.698 21.122 9.083  -3.769 -0.077 1.821  C25  NM1 25 
NM1 C26  C26  C 0 1 Y N N 15.588 20.294 9.842  -4.771 0.852  1.612  C26  NM1 26 
NM1 C27  C27  C 0 1 Y N N 17.005 20.379 9.626  -4.764 2.044  2.312  C27  NM1 27 
NM1 C28  C28  C 0 1 Y N N 17.531 21.294 8.653  -3.756 2.305  3.222  C28  NM1 28 
NM1 C29  C29  C 0 1 Y N N 16.634 22.115 7.901  -2.757 1.374  3.433  C29  NM1 29 
NM1 O30  O30  O 0 1 N N N 15.320 24.102 4.395  -1.466 1.722  1.366  O30  NM1 30 
NM1 O31  O31  O 0 1 N N N 13.274 25.832 3.814  1.249  0.822  -0.834 O31  NM1 31 
NM1 C32  C32  C 0 1 N N N 10.913 23.466 3.470  -1.301 0.500  -2.503 C32  NM1 32 
NM1 O33  O33  O 0 1 N N N 9.472  23.505 3.658  -2.270 -0.420 -3.008 O33  NM1 33 
NM1 C34  C34  C 0 1 Y N N 8.661  24.401 3.003  -2.431 -0.137 -4.328 C34  NM1 34 
NM1 C35  C35  C 0 1 Y N N 9.116  25.712 2.605  -3.321 -0.876 -5.094 C35  NM1 35 
NM1 C36  C36  C 0 1 Y N N 8.244  26.618 1.933  -3.482 -0.587 -6.435 C36  NM1 36 
NM1 C37  C37  C 0 1 Y N N 6.900  26.230 1.653  -2.756 0.437  -7.014 C37  NM1 37 
NM1 C38  C38  C 0 1 Y N N 6.432  24.943 2.037  -1.868 1.175  -6.253 C38  NM1 38 
NM1 C39  C39  C 0 1 Y N N 7.313  24.033 2.707  -1.708 0.893  -4.910 C39  NM1 39 
NM1 O40  O40  O 0 1 N N N 11.584 22.102 7.888  0.149  -2.855 0.746  O40  NM1 40 
NM1 C41  C41  C 0 1 N N N 15.082 21.332 4.600  0.712  0.565  3.182  C41  NM1 41 
NM1 C51  C51  C 0 1 N N N 7.487  28.417 7.050  4.049  0.819  -3.655 C51  NM1 42 
NM1 O52  O52  O 0 1 N N N 7.660  29.662 7.084  3.349  1.267  -4.541 O52  NM1 43 
NM1 N53  N53  N 0 1 N N N 6.290  27.868 6.633  5.346  1.178  -3.572 N53  NM1 44 
NM1 C54  C54  C 0 1 N N N 5.236  28.784 6.247  5.911  2.109  -4.552 C54  NM1 45 
NM1 H04  H04  H 0 1 N N N 13.007 21.736 4.253  1.180  -0.275 1.259  H04  NM1 46 
NM1 H05  H05  H 0 1 N N N 13.821 23.418 3.063  0.520  2.242  1.277  H05  NM1 47 
NM1 H06  H06  H 0 1 N N N 13.260 24.849 5.696  -0.258 2.214  -0.940 H06  NM1 48 
NM1 H07  H07  H 0 1 N N N 10.998 25.239 4.376  -2.017 0.350  -0.481 H07  NM1 49 
NM1 H081 1H08 H 0 0 N N N 9.411  24.139 5.703  -0.241 -1.477 -2.877 H081 NM1 50 
NM1 H082 2H08 H 0 0 N N N 9.856  23.393 7.234  0.079  -2.858 -1.800 H082 NM1 51 
NM1 H10  H10  H 0 1 N N N 8.172  25.989 5.979  1.510  -0.093 -3.531 H10  NM1 52 
NM1 H12  H12  H 0 1 N N N 9.289  28.866 9.113  5.319  -0.353 -1.578 H12  NM1 53 
NM1 H13  H13  H 0 1 N N N 11.181 27.374 9.823  4.360  -1.915 0.061  H13  NM1 54 
NM1 H14  H14  H 0 1 N N N 11.579 25.198 8.612  1.993  -2.567 -0.093 H14  NM1 55 
NM1 H18  H18  H 0 1 N N N 16.793 19.389 5.227  1.989  -2.140 5.837  H18  NM1 56 
NM1 H19  H19  H 0 1 N N N 18.614 17.772 4.580  2.597  -1.383 8.098  H19  NM1 57 
NM1 H20  H20  H 0 1 N N N 18.737 16.894 2.203  2.415  0.998  8.691  H20  NM1 58 
NM1 H21  H21  H 0 1 N N N 17.041 17.646 0.484  1.623  2.628  7.025  H21  NM1 59 
NM1 H22  H22  H 0 1 N N N 15.219 19.278 1.128  1.019  1.879  4.759  H22  NM1 60 
NM1 H231 1H23 H 0 0 N N N 14.854 23.742 6.871  -2.110 -1.821 3.053  H231 NM1 61 
NM1 H232 2H23 H 0 0 N N N 13.595 23.432 8.013  -1.128 -0.581 3.869  H232 NM1 62 
NM1 H25  H25  H 0 1 N N N 13.609 21.057 9.248  -3.775 -1.008 1.273  H25  NM1 63 
NM1 H26  H26  H 0 1 N N N 15.183 19.592 10.590 -5.558 0.648  0.902  H26  NM1 64 
NM1 H27  H27  H 0 1 N N N 17.690 19.740 10.208 -5.546 2.771  2.149  H27  NM1 65 
NM1 H28  H28  H 0 1 N N N 18.618 21.365 8.484  -3.751 3.237  3.769  H28  NM1 66 
NM1 H29  H29  H 0 1 N N N 17.041 22.816 7.154  -1.970 1.578  4.144  H29  NM1 67 
NM1 HO3  HO3  H 0 1 N N N 15.425 24.955 3.992  -1.698 2.546  0.914  HO3  NM1 68 
NM1 HO1  HO1  H 0 1 N N N 12.667 26.501 4.107  1.863  1.480  -0.480 HO1  NM1 69 
NM1 H321 1H32 H 0 0 N N N 11.228 23.800 2.454  -1.662 1.519  -2.640 H321 NM1 70 
NM1 H322 2H32 H 0 0 N N N 11.315 22.427 3.412  -0.363 0.371  -3.043 H322 NM1 71 
NM1 H35  H35  H 0 1 N N N 10.151 26.027 2.818  -3.887 -1.677 -4.642 H35  NM1 72 
NM1 H36  H36  H 0 1 N N N 8.607  27.614 1.631  -4.174 -1.162 -7.031 H36  NM1 73 
NM1 H37  H37  H 0 1 N N N 6.219  26.928 1.137  -2.883 0.662  -8.063 H37  NM1 74 
NM1 H38  H38  H 0 1 N N N 5.391  24.652 1.816  -1.302 1.974  -6.708 H38  NM1 75 
NM1 H39  H39  H 0 1 N N N 6.948  23.034 2.999  -1.014 1.470  -4.316 H39  NM1 76 
NM1 H411 1H41 H 0 0 N N N 15.998 21.935 4.401  1.533  1.281  3.143  H411 NM1 77 
NM1 H412 2H41 H 0 0 N N N 15.398 20.852 5.555  -0.143 1.019  3.682  H412 NM1 78 
NM1 H53  H53  H 0 1 N N N 6.190  26.853 6.611  5.904  0.820  -2.865 H53  NM1 79 
NM1 H541 1H54 H 0 0 N N N 4.269  28.340 5.910  6.964  2.279  -4.326 H541 NM1 80 
NM1 H542 2H54 H 0 0 N N N 5.044  29.499 7.080  5.818  1.686  -5.552 H542 NM1 81 
NM1 H543 3H54 H 0 0 N N N 5.618  29.477 5.461  5.372  3.056  -4.506 H543 NM1 82 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
NM1 N01 S02  SING N N 1  
NM1 N01 C07  SING N N 2  
NM1 N01 C08  SING N N 3  
NM1 S02 N03  SING N N 4  
NM1 S02 O15  DOUB N N 5  
NM1 S02 O40  DOUB N N 6  
NM1 N03 C04  SING N N 7  
NM1 N03 C23  SING N N 8  
NM1 C04 C05  SING N N 9  
NM1 C04 C41  SING N N 10 
NM1 C04 H04  SING N N 11 
NM1 C05 C06  SING N N 12 
NM1 C05 O30  SING N N 13 
NM1 C05 H05  SING N N 14 
NM1 C06 C07  SING N N 15 
NM1 C06 O31  SING N N 16 
NM1 C06 H06  SING N N 17 
NM1 C07 C32  SING N N 18 
NM1 C07 H07  SING N N 19 
NM1 C08 C09  SING N N 20 
NM1 C08 H081 SING N N 21 
NM1 C08 H082 SING N N 22 
NM1 C09 C10  DOUB Y N 23 
NM1 C09 C14  SING Y N 24 
NM1 C10 C11  SING Y N 25 
NM1 C10 H10  SING N N 26 
NM1 C11 C12  DOUB Y N 27 
NM1 C11 C51  SING N N 28 
NM1 C12 C13  SING Y N 29 
NM1 C12 H12  SING N N 30 
NM1 C13 C14  DOUB Y N 31 
NM1 C13 H13  SING N N 32 
NM1 C14 H14  SING N N 33 
NM1 O16 C17  SING N N 34 
NM1 O16 C41  SING N N 35 
NM1 C17 C18  DOUB Y N 36 
NM1 C17 C22  SING Y N 37 
NM1 C18 C19  SING Y N 38 
NM1 C18 H18  SING N N 39 
NM1 C19 C20  DOUB Y N 40 
NM1 C19 H19  SING N N 41 
NM1 C20 C21  SING Y N 42 
NM1 C20 H20  SING N N 43 
NM1 C21 C22  DOUB Y N 44 
NM1 C21 H21  SING N N 45 
NM1 C22 H22  SING N N 46 
NM1 C23 C24  SING N N 47 
NM1 C23 H231 SING N N 48 
NM1 C23 H232 SING N N 49 
NM1 C24 C25  DOUB Y N 50 
NM1 C24 C29  SING Y N 51 
NM1 C25 C26  SING Y N 52 
NM1 C25 H25  SING N N 53 
NM1 C26 C27  DOUB Y N 54 
NM1 C26 H26  SING N N 55 
NM1 C27 C28  SING Y N 56 
NM1 C27 H27  SING N N 57 
NM1 C28 C29  DOUB Y N 58 
NM1 C28 H28  SING N N 59 
NM1 C29 H29  SING N N 60 
NM1 O30 HO3  SING N N 61 
NM1 O31 HO1  SING N N 62 
NM1 C32 O33  SING N N 63 
NM1 C32 H321 SING N N 64 
NM1 C32 H322 SING N N 65 
NM1 O33 C34  SING N N 66 
NM1 C34 C35  DOUB Y N 67 
NM1 C34 C39  SING Y N 68 
NM1 C35 C36  SING Y N 69 
NM1 C35 H35  SING N N 70 
NM1 C36 C37  DOUB Y N 71 
NM1 C36 H36  SING N N 72 
NM1 C37 C38  SING Y N 73 
NM1 C37 H37  SING N N 74 
NM1 C38 C39  DOUB Y N 75 
NM1 C38 H38  SING N N 76 
NM1 C39 H39  SING N N 77 
NM1 C41 H411 SING N N 78 
NM1 C41 H412 SING N N 79 
NM1 C51 O52  DOUB N N 80 
NM1 C51 N53  SING N N 81 
NM1 N53 C54  SING N N 82 
NM1 N53 H53  SING N N 83 
NM1 C54 H541 SING N N 84 
NM1 C54 H542 SING N N 85 
NM1 C54 H543 SING N N 86 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
NM1 SMILES           ACDLabs              10.04 O=S2(=O)N(C(C(O)C(O)C(N2Cc1cc(C(=O)NC)ccc1)COc3ccccc3)COc4ccccc4)Cc5ccccc5 
NM1 InChI            InChI                1.02b 
InChI=1/C34H37N3O7S/c1-35-34(40)27-15-11-14-26(20-27)22-37-31(24-44-29-18-9-4-10-19-29)33(39)32(38)30(23-43-28-16-7-3-8-17-28)36(45(37,41)42)21-25-12-5-2-6-13-25/h2-20,30-33,38-39H,21-24H2,1H3,(H,35,40)/t30-,31-,32+,33+/m1/s1/f/h35H 
NM1 InChIKey         InChI                1.02b CGBDAHCDSVOMCF-VMBIKVJFDV 
NM1 SMILES_CANONICAL CACTVS               3.341 CNC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc4ccccc4)N(Cc5ccccc5)[S]2(=O)=O)c1 
NM1 SMILES           CACTVS               3.341 CNC(=O)c1cccc(CN2[CH](COc3ccccc3)[CH](O)[CH](O)[CH](COc4ccccc4)N(Cc5ccccc5)[S]2(=O)=O)c1 
NM1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CNC(=O)c1cccc(c1)C[N@@]2[C@@H]([C@@H]([C@H]([C@H]([N@](S2(=O)=O)Cc3ccccc3)COc4ccccc4)O)O)COc5ccccc5 
NM1 SMILES           "OpenEye OEToolkits" 1.5.0 CNC(=O)c1cccc(c1)CN2C(C(C(C(N(S2(=O)=O)Cc3ccccc3)COc4ccccc4)O)O)COc5ccccc5 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
NM1 "SYSTEMATIC NAME" ACDLabs              10.04 3-{[(3R,4S,5S,6R)-7-benzyl-4,5-dihydroxy-1,1-dioxido-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl}-N-methylbenzamide              
NM1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[[(2R,3R,4S,5S,6R,7R)-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-7-(phenylmethyl)-1,2,7-thiadiazepan-2-yl]methyl]-N-methyl-benzamide 
# 
